GENERAL INFO

Title: Zr-(OH)3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1220
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H41O32Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3323.34277224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7225 -13.1750 -2.4416 14.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.0840 -279.5303 -337.0393 5.2347 0.6599 3.1048

JOB |

Energies

Energy Value Units
SCF Done: -3323.34277224 Eh
Zero-point correction 0.661652 Eh
Thermal correction to Energy 0.737931 Eh
Thermal correction to Enthalpy 0.738876 Eh
Thermal correction to Gibbs Free Energy 0.553759 Eh
Sum of electronic and zero-point Energies -3322.681120 Eh
Sum of electronic and thermal Energies -3322.604841 Eh
Sum of electronic and thermal Enthalpies -3322.603897 Eh
Sum of electronic and thermal Free Energies -3322.789013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7225 -13.1750 -2.4416 14.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.0840 -279.5303 -337.0393 5.2347 0.6599 3.1048

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